N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine

C26H29FN4O2S — CID 170541756

IUPACN'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine
SMILESNCCCCCN(Cc1ccc(F)nc1)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C26H29FN4O2S/c27-26-14-13-21(17-29-26)18-30(16-8-2-7-15-28)19-22-20-31(25-12-6-5-11-24(22)25)34(32,33)23-9-3-1-4-10-23/h1,3-6,9-14,17,20H,2,7-8,15-16,18-19,28H2
InChIKeyGBNFIFUVJOVIAP-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.54
Rot. Bonds11

About N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine

N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine (PubChem CID 170541756) has the molecular formula C26H29FN4O2S and a molecular weight of 480.61 g/mol. Its IUPAC name is N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine
PubChem CID170541756
Molecular FormulaC26H29FN4O2S
Molecular Weight480.61 g/mol
Exact Mass480.20
IUPAC NameN'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine
SMILESNCCCCCN(Cc1ccc(F)nc1)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C26H29FN4O2S/c27-26-14-13-21(17-29-26)18-30(16-8-2-7-15-28)19-22-20-31(25-12-6-5-11-24(22)25)34(32,33)23-9-3-1-4-10-23/h1,3-6,9-14,17,20H,2,7-8,15-16,18-19,28H2
InChIKeyGBNFIFUVJOVIAP-UHFFFAOYSA-N
XLogP4.54
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine
CID 163299434
N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine
CID 163299265
5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
CID 11115529
N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine
CID 163299264
N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-methyl-1-phenylmethanamine
CID 71694981
1-(benzenesulfonyl)-3-benzylindole
CID 86142945
N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine
CID 163299342
N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclopentanamine
CID 163299249
N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclohexanamine
CID 163299347
3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole
CID 86057448
4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal
CID 90046192
1-(benzenesulfonyl)indol-3-amine
CID 142808384

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine?
The IUPAC name of N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine (CID 170541756) is N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine.
What is the SMILES notation for N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine?
The canonical SMILES for N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine is NCCCCCN(Cc1ccc(F)nc1)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine?
The InChIKey is GBNFIFUVJOVIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2S/c27-26-14-13-21(17-29-26)18-30(16-8-2-7-15-28)19-22-20-31(25-12-6-5-11-24(22)25)34(32,33)23-9-3-1-4-10-23/h1,3-6,9-14,17,20H,2,7-8,15-16,18-19,28H2.
What are the key properties of N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine?
N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine has a molecular weight of 480.61 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-[(6-fluoro-3-pyridinyl)methyl]pentane-1,5-diamine is sourced from PubChem (CID 170541756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).